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922-80-5 molecular structure
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sodium 1,4-dioxo-1,4-bis(pentyloxy)butane-2-sulfonate

ChemBase ID: 111255
Molecular Formular: C14H25NaO7S
Molecular Mass: 360.39887
Monoisotopic Mass: 360.12186842
SMILES and InChIs

SMILES:
[Na+].CCCCCOC(=O)CC(C(=O)OCCCCC)S(=O)(=O)[O-]
Canonical SMILES:
CCCCCOC(=O)CC(S(=O)(=O)[O-])C(=O)OCCCCC.[Na+]
InChI:
InChI=1S/C14H26O7S.Na/c1-3-5-7-9-20-13(15)11-12(22(17,18)19)14(16)21-10-8-6-4-2;/h12H,3-11H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKey:
UMEWSJNRBXKWKZ-UHFFFAOYSA-M

Cite this record

CBID:111255 http://www.chembase.cn/molecule-111255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 1,4-dioxo-1,4-bis(pentyloxy)butane-2-sulfonate
IUPAC Traditional name
potassium 1,4-dioxo-1,4-bis(pentyloxy)butane-2-sulfonate
Synonyms
SODIUM DIAMYL SULFOSUCCINATE PRACTICAL GRADE
CAS Number
922-80-5
PubChem SID
162096591
PubChem CID
23669004

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05218382 external link Add to cart Please log in.
Data Source Data ID
PubChem 23669004 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.8787378  H Acceptors
H Donor LogD (pH = 5.5) 0.35349742 
LogD (pH = 7.4) 0.35345495  Log P 2.7298532 
Molar Refractivity 78.8825 cm3 Polarizability 32.702477 Å3
Polar Surface Area 109.8 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Grade
PRACTICAL expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05218382 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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